3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide

C34H50BrN3O2S — CID 10032126

IUPAC3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(=O)NC)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C34H49N3O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-39-33-21-19-30(20-22-33)27-37(34(38)35-3)32-18-16-17-31(24-32)26-36-25-29(2)40-28-36;/h16-22,24-25,28H,4-15,23,26-27H2,1-3H3;1H
InChIKeyHCHCDNHZNRISGP-UHFFFAOYSA-N
MW644.76 g/mol
LogP5.82
Rot. Bonds19

About 3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide

3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide (PubChem CID 10032126) has the molecular formula C34H50BrN3O2S and a molecular weight of 644.76 g/mol. Its IUPAC name is 3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide.

Molecular Properties

Compound Name3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide
PubChem CID10032126
Molecular FormulaC34H50BrN3O2S
Molecular Weight644.76 g/mol
Exact Mass643.28
IUPAC Name3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(=O)NC)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
InChIInChI=1S/C34H49N3O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-39-33-21-19-30(20-22-33)27-37(34(38)35-3)32-18-16-17-31(24-32)26-36-25-29(2)40-28-36;/h16-22,24-25,28H,4-15,23,26-27H2,1-3H3;1H
InChIKeyHCHCDNHZNRISGP-UHFFFAOYSA-N
XLogP5.82
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide?
The IUPAC name of 3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide (CID 10032126) is 3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide.
What is the SMILES notation for 3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide?
The canonical SMILES for 3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide is CCCCCCCCCCCCCCOc1ccc(CN(C(=O)NC)c2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-].
What is the InChIKey of 3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide?
The InChIKey is HCHCDNHZNRISGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O2S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-39-33-21-19-30(20-22-33)27-37(34(38)35-3)32-18-16-17-31(24-32)26-36-25-29(2)40-28-36;/h16-22,24-25,28H,4-15,23,26-27H2,1-3H3;1H.
What are the key properties of 3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide?
3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide has a molecular weight of 644.76 g/mol, XLogP of 5.82, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-1-[(4-tetradecoxyphenyl)methyl]urea bromide is sourced from PubChem (CID 10032126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).